Dear All,
I have completed two solvent explicit simulations for two possible conformations of my protein. In order to know which one is more favorable energetically, I need to compute the total potential energy for my protein without solvent. I believe the process_mdout.pl can extract total potential energy for the whole system including solvent. (Please correct me if I am wrong.) Can anybody kindly give me some hints on how to calculate total potential energy for only the protein chains? Thanks a lot.
Regards,
Jingyuan
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Received on Tue Sep 21 2010 - 09:00:10 PDT
